REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hou_1_V DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSC GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCCRRMI DATA SEQUENCE LTHVDLIEKF LRYNP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.379 176.300 0.132 0.000 1.140 1 M CA 0.000 55.481 55.300 0.301 0.000 0.988 1 M CB 0.000 32.755 32.600 0.258 0.000 1.302 2 I N 0.823 121.472 120.570 0.132 0.000 8.585 2 I HA -0.205 3.965 4.170 -0.000 0.000 0.126 2 I C -0.072 175.814 176.117 -0.384 0.000 1.772 2 I CA 0.730 62.006 61.300 -0.040 0.000 2.160 2 I CB -0.759 37.216 38.000 -0.041 0.000 3.704 2 I HN 0.173 nan 8.210 nan 0.000 0.205 3 V N 7.933 127.594 119.914 -0.421 0.000 2.694 3 V HA 0.052 4.172 4.120 -0.000 0.000 0.306 3 V C -1.657 174.186 176.094 -0.417 0.000 1.054 3 V CA -0.801 61.117 62.300 -0.638 0.000 1.161 3 V CB 0.145 31.751 31.823 -0.363 0.000 0.916 3 V HN 0.592 nan 8.190 nan 0.000 0.490 4 P HA 0.171 nan 4.420 nan 0.000 0.271 4 P C -0.499 176.697 177.300 -0.173 0.000 1.216 4 P CA -0.135 62.808 63.100 -0.262 0.000 0.776 4 P CB 0.532 32.017 31.700 -0.359 0.000 0.881 5 V N 5.743 125.602 119.914 -0.092 0.000 2.488 5 V HA 0.233 4.353 4.120 -0.000 0.000 0.277 5 V C 0.440 176.500 176.094 -0.057 0.000 1.046 5 V CA -0.210 62.057 62.300 -0.056 0.000 0.986 5 V CB -0.537 31.272 31.823 -0.024 0.000 0.989 5 V HN 0.668 nan 8.190 nan 0.000 0.475 6 R N 1.931 122.392 120.500 -0.064 0.000 1.113 6 R HA -0.159 4.181 4.340 -0.000 0.000 0.421 6 R C -0.111 176.115 176.300 -0.123 0.000 1.359 6 R CA 0.261 56.322 56.100 -0.064 0.000 1.299 6 R CB -1.350 28.940 30.300 -0.018 0.000 3.643 6 R HN 0.953 nan 8.270 nan 0.000 0.496 7 C N 4.133 123.349 119.300 -0.140 0.000 2.585 7 C HA 0.294 4.754 4.460 -0.000 0.000 0.406 7 C C 1.996 176.939 174.990 -0.077 0.000 1.312 7 C CA -0.503 58.378 59.018 -0.228 0.000 1.924 7 C CB -0.716 26.924 27.740 -0.165 0.000 2.578 7 C HN 0.663 nan 8.230 nan 0.000 0.580 8 F N 3.083 123.006 119.950 -0.045 0.000 2.043 8 F HA -0.211 4.316 4.527 -0.000 0.000 0.297 8 F C 2.728 178.506 175.800 -0.038 0.000 1.118 8 F CA 1.764 59.740 58.000 -0.040 0.000 1.202 8 F CB -0.716 38.263 39.000 -0.036 0.000 0.965 8 F HN 0.722 nan 8.300 nan 0.000 0.482 9 S N 0.179 115.963 115.700 0.140 0.000 2.378 9 S HA -0.281 4.189 4.470 -0.000 0.000 0.221 9 S C 2.001 176.607 174.600 0.010 0.000 1.037 9 S CA 1.784 60.013 58.200 0.048 0.000 1.069 9 S CB -0.880 62.317 63.200 -0.006 0.000 1.006 9 S HN 0.665 nan 8.310 nan 0.000 0.423 10 C N -0.081 119.207 119.300 -0.020 0.000 2.865 10 C HA 0.688 5.148 4.460 -0.000 0.000 0.280 10 C C 1.935 176.917 174.990 -0.014 0.000 1.255 10 C CA -0.101 58.901 59.018 -0.025 0.000 1.705 10 C CB -0.519 27.192 27.740 -0.048 0.000 2.080 10 C HN 0.790 nan 8.230 nan 0.000 0.591 11 G N 1.107 109.901 108.800 -0.009 0.000 2.176 11 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.253 11 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.253 11 G C 0.119 175.009 174.900 -0.018 0.000 0.979 11 G CA 0.431 45.529 45.100 -0.004 0.000 0.641 11 G HN 0.872 nan 8.290 nan 0.000 0.530 12 K N 1.235 121.618 120.400 -0.029 0.000 2.484 12 K HA 0.370 4.690 4.320 -0.000 0.000 0.280 12 K C 1.421 178.002 176.600 -0.031 0.000 1.013 12 K CA 0.075 56.345 56.287 -0.027 0.000 1.029 12 K CB 0.445 32.926 32.500 -0.032 0.000 0.902 12 K HN 0.615 nan 8.250 nan 0.000 0.481 13 V N 2.292 122.195 119.914 -0.019 0.000 2.814 13 V HA -0.008 4.112 4.120 -0.000 0.000 0.307 13 V C 0.658 176.741 176.094 -0.019 0.000 1.089 13 V CA -0.148 62.142 62.300 -0.016 0.000 1.212 13 V CB 1.009 32.830 31.823 -0.003 0.000 0.912 13 V HN 0.677 nan 8.190 nan 0.000 0.497 14 V N 2.763 122.662 119.914 -0.024 0.000 3.623 14 V HA 0.238 4.358 4.120 -0.000 0.000 0.283 14 V C 1.864 177.960 176.094 0.004 0.000 1.643 14 V CA 0.621 62.910 62.300 -0.018 0.000 1.121 14 V CB 0.301 32.086 31.823 -0.063 0.000 0.933 14 V HN 1.049 nan 8.190 nan 0.000 0.420 15 G N 1.453 110.253 108.800 -0.000 0.000 2.422 15 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 15 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 15 G C 1.007 175.952 174.900 0.076 0.000 1.140 15 G CA 1.506 46.615 45.100 0.015 0.000 0.775 15 G HN 0.711 nan 8.290 nan 0.000 0.545 16 D N 1.133 121.577 120.400 0.073 0.000 2.091 16 D HA -0.053 4.587 4.640 -0.000 0.000 0.199 16 D C 2.009 178.391 176.300 0.136 0.000 0.980 16 D CA 0.824 54.880 54.000 0.093 0.000 0.831 16 D CB -0.501 40.336 40.800 0.062 0.000 0.987 16 D HN 0.206 nan 8.370 nan 0.000 0.460 17 K N -0.126 120.349 120.400 0.126 0.000 2.444 17 K HA -0.133 4.187 4.320 -0.000 0.000 0.200 17 K C 1.556 178.306 176.600 0.249 0.000 1.045 17 K CA 0.864 57.241 56.287 0.149 0.000 0.934 17 K CB -0.379 32.188 32.500 0.112 0.000 0.756 17 K HN 0.429 nan 8.250 nan 0.000 0.477 18 W N 1.606 122.944 121.300 0.063 0.000 2.329 18 W HA -0.302 4.358 4.660 -0.000 0.000 0.324 18 W C 1.433 178.038 176.519 0.144 0.000 1.222 18 W CA 1.608 59.015 57.345 0.103 0.000 1.270 18 W CB -0.084 29.439 29.460 0.105 0.000 1.167 18 W HN 0.161 nan 8.180 nan 0.000 0.467 19 E N 0.229 120.498 120.200 0.114 0.000 2.058 19 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 19 E C 2.259 178.807 176.600 -0.087 0.000 0.997 19 E CA 2.196 58.549 56.400 -0.078 0.000 0.801 19 E CB -0.447 29.278 29.700 0.042 0.000 0.746 19 E HN 0.139 nan 8.360 nan 0.000 0.450 20 S N 0.406 116.110 115.700 0.008 0.000 2.365 20 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 20 S C 1.780 176.370 174.600 -0.016 0.000 1.039 20 S CA 1.605 59.808 58.200 0.005 0.000 1.033 20 S CB -0.566 62.663 63.200 0.048 0.000 0.887 20 S HN 0.398 nan 8.310 nan 0.000 0.447 21 Y N 1.967 122.190 120.300 -0.128 0.000 2.128 21 Y HA -0.139 4.411 4.550 -0.000 0.000 0.284 21 Y C 1.984 177.724 175.900 -0.265 0.000 1.154 21 Y CA 1.200 59.205 58.100 -0.159 0.000 1.149 21 Y CB -0.578 37.810 38.460 -0.119 0.000 0.976 21 Y HN 0.085 nan 8.280 nan 0.000 0.505 22 L N 1.006 121.985 121.223 -0.408 0.000 2.261 22 L HA -0.227 4.112 4.340 -0.000 0.000 0.216 22 L C 1.840 178.487 176.870 -0.371 0.000 1.114 22 L CA 1.704 56.227 54.840 -0.529 0.000 0.777 22 L CB -1.058 40.641 42.059 -0.600 0.000 0.910 22 L HN 0.323 nan 8.230 nan 0.000 0.440 23 N N -1.010 117.526 118.700 -0.272 0.000 2.182 23 N HA -0.016 4.724 4.740 -0.000 0.000 0.186 23 N C 1.594 176.987 175.510 -0.196 0.000 1.036 23 N CA 0.641 53.578 53.050 -0.189 0.000 0.850 23 N CB -0.154 38.259 38.487 -0.122 0.000 1.010 23 N HN 0.169 nan 8.380 nan 0.000 0.432 24 L N 0.639 121.743 121.223 -0.198 0.000 2.671 24 L HA -0.166 4.174 4.340 -0.000 0.000 0.236 24 L C 1.330 178.059 176.870 -0.236 0.000 1.178 24 L CA 0.572 55.305 54.840 -0.179 0.000 0.829 24 L CB -0.435 41.536 42.059 -0.146 0.000 0.956 24 L HN 0.281 nan 8.230 nan 0.000 0.455 25 L N -1.975 119.060 121.223 -0.313 0.000 2.546 25 L HA -0.004 4.336 4.340 -0.000 0.000 0.182 25 L C 2.456 179.207 176.870 -0.197 0.000 1.167 25 L CA 0.269 54.929 54.840 -0.299 0.000 0.845 25 L CB -0.615 41.184 42.059 -0.433 0.000 1.134 25 L HN 0.143 nan 8.230 nan 0.000 0.500 26 Q N 0.951 120.634 119.800 -0.194 0.000 1.948 26 Q HA -0.273 4.067 4.340 -0.000 0.000 0.205 26 Q C 1.876 177.813 176.000 -0.105 0.000 0.992 26 Q CA 2.365 58.087 55.803 -0.135 0.000 0.849 26 Q CB -0.006 28.654 28.738 -0.129 0.000 0.918 26 Q HN 0.432 nan 8.270 nan 0.000 0.421 27 E N 0.059 120.196 120.200 -0.104 0.000 1.998 27 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 27 E C 1.006 177.562 176.600 -0.073 0.000 0.994 27 E CA 1.351 57.704 56.400 -0.078 0.000 0.835 27 E CB -0.075 29.583 29.700 -0.071 0.000 0.786 27 E HN 0.290 nan 8.360 nan 0.000 0.467 28 D N 1.308 121.661 120.400 -0.079 0.000 2.400 28 D HA -0.058 4.582 4.640 -0.000 0.000 0.242 28 D C -0.605 175.652 176.300 -0.071 0.000 1.077 28 D CA 0.465 54.424 54.000 -0.067 0.000 0.943 28 D CB -0.389 40.372 40.800 -0.066 0.000 0.882 28 D HN 0.278 nan 8.370 nan 0.000 0.529 29 E N -0.113 120.039 120.200 -0.080 0.000 1.906 29 E HA -0.239 4.110 4.350 -0.000 0.000 0.168 29 E C -0.218 176.339 176.600 -0.072 0.000 1.352 29 E CA -0.026 56.328 56.400 -0.077 0.000 0.615 29 E CB -0.721 28.945 29.700 -0.057 0.000 1.036 29 E HN 0.486 nan 8.360 nan 0.000 0.294 30 L N 0.728 121.896 121.223 -0.090 0.000 2.421 30 L HA 0.377 4.717 4.340 -0.000 0.000 0.267 30 L C 0.501 177.324 176.870 -0.079 0.000 1.036 30 L CA -0.895 53.900 54.840 -0.074 0.000 0.829 30 L CB 0.777 42.792 42.059 -0.074 0.000 1.437 30 L HN 0.179 nan 8.230 nan 0.000 0.488 31 D N -1.304 119.066 120.400 -0.051 0.000 2.248 31 D HA 0.164 4.804 4.640 -0.000 0.000 0.246 31 D C 0.299 176.592 176.300 -0.012 0.000 1.027 31 D CA -0.506 53.474 54.000 -0.033 0.000 0.853 31 D CB 1.707 42.501 40.800 -0.011 0.000 1.243 31 D HN 0.381 nan 8.370 nan 0.000 0.462 32 E N 1.872 122.081 120.200 0.015 0.000 2.095 32 E HA -0.190 4.160 4.350 -0.000 0.000 0.212 32 E C 2.143 178.821 176.600 0.130 0.000 1.044 32 E CA 2.351 58.824 56.400 0.122 0.000 0.857 32 E CB -0.834 28.967 29.700 0.169 0.000 0.764 32 E HN 0.775 nan 8.360 nan 0.000 0.462 33 G N -0.442 108.407 108.800 0.082 0.000 2.597 33 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.222 33 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.222 33 G C 1.632 176.570 174.900 0.064 0.000 1.135 33 G CA 1.931 47.071 45.100 0.067 0.000 0.759 33 G HN 0.356 nan 8.290 nan 0.000 0.595 34 T N 1.086 115.669 114.554 0.047 0.000 2.901 34 T HA 0.306 4.656 4.350 -0.000 0.000 0.252 34 T C 2.828 177.559 174.700 0.052 0.000 1.035 34 T CA 1.071 63.194 62.100 0.038 0.000 1.142 34 T CB -0.404 68.473 68.868 0.015 0.000 0.869 34 T HN 0.392 nan 8.240 nan 0.000 0.442 35 A N 1.874 124.723 122.820 0.049 0.000 1.958 35 A HA -0.112 4.208 4.320 -0.000 0.000 0.221 35 A C 2.290 179.974 177.584 0.167 0.000 1.178 35 A CA 1.443 53.518 52.037 0.063 0.000 0.642 35 A CB -1.072 17.904 19.000 -0.040 0.000 0.816 35 A HN 0.472 nan 8.150 nan 0.000 0.453 36 L N -0.941 120.401 121.223 0.199 0.000 2.027 36 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 36 L C 2.862 179.788 176.870 0.093 0.000 1.074 36 L CA 1.615 56.550 54.840 0.158 0.000 0.745 36 L CB -0.669 41.464 42.059 0.123 0.000 0.898 36 L HN 0.348 nan 8.230 nan 0.000 0.433 37 S N -0.481 115.264 115.700 0.075 0.000 2.399 37 S HA -0.218 4.252 4.470 -0.000 0.000 0.231 37 S C 1.997 176.625 174.600 0.046 0.000 1.022 37 S CA 1.336 59.568 58.200 0.053 0.000 0.983 37 S CB -0.274 62.953 63.200 0.043 0.000 0.803 37 S HN 0.308 nan 8.310 nan 0.000 0.480 38 R N 1.210 121.740 120.500 0.050 0.000 2.083 38 R HA 0.005 4.345 4.340 -0.000 0.000 0.237 38 R C 1.596 177.922 176.300 0.044 0.000 1.137 38 R CA 1.267 57.391 56.100 0.039 0.000 0.951 38 R CB -0.384 29.935 30.300 0.033 0.000 0.851 38 R HN 0.346 nan 8.270 nan 0.000 0.434 39 L N 0.011 121.272 121.223 0.063 0.000 2.650 39 L HA 0.192 4.532 4.340 -0.000 0.000 0.235 39 L C 1.155 178.052 176.870 0.044 0.000 1.149 39 L CA 0.553 55.429 54.840 0.061 0.000 0.887 39 L CB 0.001 42.114 42.059 0.091 0.000 1.021 39 L HN 0.658 nan 8.230 nan 0.000 0.441 40 G N 0.325 109.148 108.800 0.038 0.000 2.148 40 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 40 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 40 G C 0.243 175.156 174.900 0.022 0.000 0.981 40 G CA -0.250 44.866 45.100 0.027 0.000 0.670 40 G HN 0.285 nan 8.290 nan 0.000 0.528 41 L N 0.923 122.162 121.223 0.027 0.000 2.401 41 L HA 0.256 4.596 4.340 -0.000 0.000 0.283 41 L C 1.722 178.607 176.870 0.025 0.000 1.151 41 L CA -0.062 54.789 54.840 0.017 0.000 0.942 41 L CB 0.642 42.710 42.059 0.015 0.000 1.283 41 L HN 0.288 nan 8.230 nan 0.000 0.442 42 K N 4.503 124.913 120.400 0.017 0.000 1.984 42 K HA -0.035 4.285 4.320 -0.000 0.000 0.219 42 K C 0.909 177.536 176.600 0.045 0.000 1.033 42 K CA 0.500 56.803 56.287 0.027 0.000 0.983 42 K CB 0.153 32.661 32.500 0.013 0.000 0.762 42 K HN 0.545 nan 8.250 nan 0.000 0.445 43 R N 0.978 121.485 120.500 0.011 0.000 2.641 43 R HA -0.038 4.302 4.340 -0.000 0.000 0.269 43 R C 1.411 177.720 176.300 0.016 0.000 1.074 43 R CA 0.129 56.228 56.100 -0.001 0.000 1.133 43 R CB -0.350 29.843 30.300 -0.180 0.000 1.029 43 R HN 0.561 nan 8.270 nan 0.000 0.488 44 Y N -0.086 120.214 120.300 0.001 0.000 2.298 44 Y HA -0.250 4.300 4.550 -0.000 0.000 0.287 44 Y C 2.390 178.284 175.900 -0.009 0.000 1.164 44 Y CA 0.786 58.886 58.100 -0.001 0.000 1.229 44 Y CB -1.145 37.318 38.460 0.005 0.000 0.977 44 Y HN 0.707 nan 8.280 nan 0.000 0.538 45 C N -0.273 118.910 119.300 -0.194 0.000 2.425 45 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 45 C C 2.425 177.363 174.990 -0.086 0.000 1.280 45 C CA 0.367 59.306 59.018 -0.132 0.000 1.744 45 C CB -1.643 25.978 27.740 -0.198 0.000 1.989 45 C HN 0.738 nan 8.230 nan 0.000 0.491 46 C N 0.152 119.404 119.300 -0.080 0.000 2.519 46 C HA 0.122 4.582 4.460 -0.000 0.000 0.281 46 C C 3.014 177.974 174.990 -0.050 0.000 1.331 46 C CA 0.508 59.483 59.018 -0.072 0.000 1.725 46 C CB -1.292 26.416 27.740 -0.054 0.000 2.079 46 C HN 0.617 nan 8.230 nan 0.000 0.496 47 R N 1.782 122.281 120.500 -0.002 0.000 2.082 47 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 47 R C 2.410 178.712 176.300 0.003 0.000 1.136 47 R CA 2.129 58.240 56.100 0.018 0.000 0.935 47 R CB -0.398 29.948 30.300 0.078 0.000 0.842 47 R HN 0.612 nan 8.270 nan 0.000 0.430 48 R N 0.282 120.802 120.500 0.032 0.000 2.200 48 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 48 R C 1.909 178.191 176.300 -0.030 0.000 1.127 48 R CA 1.685 57.801 56.100 0.026 0.000 0.989 48 R CB -0.491 29.848 30.300 0.065 0.000 0.869 48 R HN 0.127 nan 8.270 nan 0.000 0.459 49 M N 0.252 119.798 119.600 -0.090 0.000 2.077 49 M HA 0.031 4.511 4.480 -0.000 0.000 0.261 49 M C 1.758 177.977 176.300 -0.135 0.000 1.070 49 M CA 1.537 56.727 55.300 -0.182 0.000 1.125 49 M CB -0.073 32.370 32.600 -0.262 0.000 1.339 49 M HN 0.205 nan 8.290 nan 0.000 0.409 50 I N -0.455 120.048 120.570 -0.111 0.000 2.235 50 I HA -0.171 3.999 4.170 -0.000 0.000 0.241 50 I C 2.257 178.313 176.117 -0.102 0.000 1.085 50 I CA 0.893 62.129 61.300 -0.108 0.000 1.378 50 I CB -1.473 36.394 38.000 -0.221 0.000 1.076 50 I HN 0.317 nan 8.210 nan 0.000 0.415 51 L N 0.822 121.978 121.223 -0.112 0.000 2.129 51 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 51 L C 2.016 178.921 176.870 0.059 0.000 1.087 51 L CA 2.109 56.939 54.840 -0.018 0.000 0.757 51 L CB -1.063 41.010 42.059 0.025 0.000 0.896 51 L HN 0.176 nan 8.230 nan 0.000 0.434 52 T N -2.204 112.379 114.554 0.047 0.000 3.022 52 T HA 0.038 4.388 4.350 -0.000 0.000 0.250 52 T C 0.625 175.385 174.700 0.099 0.000 1.060 52 T CA -0.100 62.042 62.100 0.069 0.000 1.013 52 T CB -0.475 68.424 68.868 0.051 0.000 0.982 52 T HN 0.526 nan 8.240 nan 0.000 0.508 53 H N 1.332 120.372 119.070 -0.050 0.000 3.038 53 H HA 0.172 4.728 4.556 -0.000 0.000 0.338 53 H C -0.940 174.355 175.328 -0.055 0.000 1.041 53 H CA 0.102 56.074 56.048 -0.126 0.000 1.394 53 H CB 0.454 30.006 29.762 -0.351 0.000 1.357 53 H HN -0.054 nan 8.280 nan 0.000 0.600 54 V N 5.731 125.676 119.914 0.052 0.000 2.250 54 V HA -0.049 4.071 4.120 -0.000 0.000 0.268 54 V C 0.088 176.025 176.094 -0.263 0.000 1.043 54 V CA -0.498 61.730 62.300 -0.119 0.000 0.814 54 V CB 0.714 32.557 31.823 0.033 0.000 1.072 54 V HN 0.843 nan 8.190 nan 0.000 0.451 55 D N 3.365 123.340 120.400 -0.708 0.000 2.836 55 D HA -0.012 4.628 4.640 -0.000 0.000 0.221 55 D C 1.470 177.752 176.300 -0.030 0.000 1.062 55 D CA 0.461 54.228 54.000 -0.389 0.000 1.264 55 D CB -0.044 40.617 40.800 -0.233 0.000 1.161 55 D HN 0.549 nan 8.370 nan 0.000 0.451 56 L N 0.724 121.965 121.223 0.030 0.000 2.129 56 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 56 L C 2.399 179.255 176.870 -0.023 0.000 1.087 56 L CA 0.680 55.474 54.840 -0.076 0.000 0.757 56 L CB -0.483 41.531 42.059 -0.076 0.000 0.896 56 L HN 0.460 nan 8.230 nan 0.000 0.434 57 I N -0.032 120.740 120.570 0.336 0.000 2.227 57 I HA -0.381 3.789 4.170 -0.000 0.000 0.250 57 I C 2.558 178.853 176.117 0.297 0.000 1.087 57 I CA 1.513 63.119 61.300 0.509 0.000 1.352 57 I CB -0.035 38.138 38.000 0.288 0.000 1.043 57 I HN 0.337 nan 8.210 nan 0.000 0.425 58 E N 1.301 121.589 120.200 0.147 0.000 2.038 58 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 58 E C 2.091 178.725 176.600 0.057 0.000 1.000 58 E CA 1.545 58.005 56.400 0.101 0.000 0.803 58 E CB -0.384 29.360 29.700 0.074 0.000 0.750 58 E HN 0.621 nan 8.360 nan 0.000 0.448 59 K N 0.188 120.559 120.400 -0.048 0.000 2.209 59 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 59 K C 2.207 178.842 176.600 0.057 0.000 1.048 59 K CA 0.727 56.963 56.287 -0.086 0.000 0.940 59 K CB -0.515 31.872 32.500 -0.188 0.000 0.729 59 K HN 0.099 nan 8.250 nan 0.000 0.451 60 F N 1.919 121.987 119.950 0.197 0.000 2.051 60 F HA -0.069 4.458 4.527 -0.000 0.000 0.296 60 F C 2.462 178.437 175.800 0.290 0.000 1.122 60 F CA 0.766 58.925 58.000 0.265 0.000 1.201 60 F CB -1.067 38.008 39.000 0.124 0.000 0.978 60 F HN -0.166 nan 8.300 nan 0.000 0.472 61 L N -0.329 121.111 121.223 0.363 0.000 2.051 61 L HA -0.259 4.081 4.340 -0.000 0.000 0.214 61 L C 2.165 179.142 176.870 0.178 0.000 1.076 61 L CA 1.348 56.324 54.840 0.226 0.000 0.758 61 L CB -0.563 41.590 42.059 0.157 0.000 0.890 61 L HN 0.035 nan 8.230 nan 0.000 0.433 62 R N -1.133 119.434 120.500 0.112 0.000 2.500 62 R HA -0.139 4.201 4.340 -0.000 0.000 0.212 62 R C 1.093 177.315 176.300 -0.131 0.000 1.330 62 R CA 0.372 56.459 56.100 -0.022 0.000 1.262 62 R CB -0.048 30.192 30.300 -0.100 0.000 0.998 62 R HN 0.352 nan 8.270 nan 0.000 0.484 63 Y N -1.763 118.575 120.300 0.064 0.000 2.331 63 Y HA 0.160 4.710 4.550 -0.000 0.000 0.282 63 Y C 1.571 177.496 175.900 0.042 0.000 1.140 63 Y CA 0.880 59.014 58.100 0.056 0.000 1.198 63 Y CB 0.349 38.856 38.460 0.077 0.000 1.159 63 Y HN 0.204 nan 8.280 nan 0.000 0.512 64 N N -2.087 116.736 118.700 0.204 0.000 2.650 64 N HA 0.015 4.755 4.740 -0.000 0.000 0.393 64 N C -2.421 173.143 175.510 0.089 0.000 0.637 64 N CA 0.251 53.371 53.050 0.118 0.000 1.991 64 N CB -0.825 37.727 38.487 0.109 0.000 0.843 64 N HN 0.102 nan 8.380 nan 0.000 2.029 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.130 63.100 0.051 0.000 0.000 65 P CB 0.000 31.723 31.700 0.039 0.000 0.000